Information card for entry 1545689

Structure parameters

• Formula: C42 H53 B F4 Ir N5
• Calculated formula: C42 H53 B F4 Ir N5
• SMILES: [IrH2]([n]1ccccc1)([n]1ccccc1)([n]1ccccc1)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.[B](F)(F)(F)[F-]
• Title of publication: A Well-Defined NHC-Ir(III) Catalyst for the Silylation of Aromatic C‒H Bonds: Substrate Survey and Mechanistic Insights
• Authors of publication: Perez, laura Rubio; Iglesias, Manuel; Munarriz, Julen; Polo, Victor; Passarelli, Vincenzo; Pérez-Torrente, Jesús J. J.; Oro, Luis A.
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• a: 20.444 ± 0.001 Å
• b: 18.957 ± 0.001 Å
• c: 20.8205 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8069.1 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0571
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0676
• Weighted residual factors for all reflections included in the refinement: 0.0789
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No